PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

Sail, Karima; Bassou, Ghaouti; Gafour, M. H.; Miloua, F.

doi:10.1134/s1063776115130130

Cited by 3 publications

(1 citation statement)

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“…Following this idea, all 13 bulkrepresentative D/A pairs were considered for ground state energy calculations at the PBEPBE/6-31g* level of theory [62][63][64] which had been shown to produce reliable results at reasonable computational cost for photophysical and electronic properties of C 60 -based systems forming BHJs. [92][93][94] Similarly, all 13 samples were also first minimized and then subjected to ground state energy calculations in their relaxed conformation (which is more relevant to the gas phase). Results are summarized in Table 1.…”

Section: The Bulk Heterojunction Exhibits Specific Structural Charactmentioning

confidence: 99%

Structural determinants in the bulk heterojunction

Acocella

Höfinger

Haunschmid

et al. 2018

Phys. Chem. Chem. Phys.

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Photovoltaics is one of the key areas in renewable energy research with remarkable progress made every year. Here we consider the case of a photoactive material and study its structural composition and the resulting consequences for the fundamental processes driving solar energy conversion. A multiscale approach is used to characterize essential molecular properties of the light-absorbing layer. A selection of bulk-representative pairs of donor/acceptor molecules is extracted from the molecular dynamics simulation of the bulk heterojunction and analyzed at increasing levels of detail. Significantly increased ground state energies together with an array of additional structural characteristics are identified that all point towards an auxiliary role of the material's structural organization in mediating charge-transfer and -separation. Mechanistic studies of the type presented here can provide important insights into fundamental principles governing solar energy conversion in next-generation photovoltaic devices.

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